ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C23H15Cl2NO4S — CID 4969144

IUPACethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Cl)cc3)sc12
InChIInChI=1S/C23H15Cl2NO4S/c1-2-30-23(29)17-12-18(20(27)14-5-9-16(25)10-6-14)26-21(28)19(31-22(17)26)11-13-3-7-15(24)8-4-13/h3-12H,2H2,1H3
InChIKeyQSSILHIAEMIAGG-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.62
Rot. Bonds5

About ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate

ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 4969144) has the molecular formula C23H15Cl2NO4S and a molecular weight of 472.35 g/mol. Its IUPAC name is ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID4969144
Molecular FormulaC23H15Cl2NO4S
Molecular Weight472.35 g/mol
Exact Mass471.01
IUPAC Nameethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Cl)cc3)sc12
InChIInChI=1S/C23H15Cl2NO4S/c1-2-30-23(29)17-12-18(20(27)14-5-9-16(25)10-6-14)26-21(28)19(31-22(17)26)11-13-3-7-15(24)8-4-13/h3-12H,2H2,1H3
InChIKeyQSSILHIAEMIAGG-UHFFFAOYSA-N
XLogP4.62
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 4969144) is ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Cl)cc3)sc12.
What is the InChIKey of ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is QSSILHIAEMIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO4S/c1-2-30-23(29)17-12-18(20(27)14-5-9-16(25)10-6-14)26-21(28)19(31-22(17)26)11-13-3-7-15(24)8-4-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 472.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 4969144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).